| 查看: 936 | 回复: 1 | |||
| 当前主题已经存档。 | |||
[交流]
【分享】Raccoon 已有1人参与
|
|||
|
FeaturesRaccoon automates some of the most common operations performed when preparing a virtual screening: automatic processing of ligand libraries (PDB, MOL2, PDBQT) split multi-structure files (MOL2) generate PDBQT input files multiple receptor conformations flexible residues filter ligands generate configuration files for both AutoGrid and AutoDock. generate scripts for running the virtual screening. Virtual screenings can be generated for workstations and PBS Linux clusters. Downloads Raccoon v1.0 for Linux/Mac (58 Kbytes) Raccoon v1.0 for Windows (58 Kbytes) Raccoon v1.0 User Manual (436 Kbytes) InstallationRaccoon requres the following software: MGLTools v.1.5.4 or newer installed on your system. although not essential, installing AutoDock is strongly recommended for full access to all the features. Linux/Mac Extract all the content of the file raccoon.tar.gz in a directory (i.e. your Desktop) Open a terminal, cd to the directory where the file “raccoon.py” has been extracted and type: pythonsh raccoon.py If the “pythonsh” command is not recognized by the terminal, specify the full path corresponding to your MGLTools installation, for example: Linux /usr/local/mgltools_i86Linux2_1.5.4/bin/pythonsh raccoon.py Mac /Library/MGLTools/1.5.4/bin/pythonsh raccoon.py (Optional) Add an alias to your .bashrc or .cshrc for running Raccoon: Bash alias raccoon='/usr/local/mgltools_i86Linux2_1.5.4/bin/pythonsh /full/path/to/raccoon.py' C-shell alias raccoon '/usr/local/mgltools_i86Linux2_1.5.4/bin/pythonsh /full/path/to/raccoon.py' Windows Extract all the files contained in the file raccoon_win.zip in the MGL Tools installation directory (default: “C:\Program Files\MGLTools 1.5.4”) Edit the file raccoon.bat, if necessary, to match your installation path: set MGLPYTHONPATH=C:\Program Files\MGLTools 1.5.4" C:\Python25\python.exe" "%MGLPYTHONPATH%\raccoon.py" (Optional) Create a link to raccoon.bat on your desktop by dragging the icon of the file to the Desktop while pressing the Alt-key. Help and supportAs for all the MGL software, community and developers support for Raccoon is available through the Internet. Any suggestions for improvements or bug reports are welcome. Mailing list Subscribe to the AutoDock mailing list as described here: http://autodock.scripps.edu/mailing_list The best way to report a problem is to write a message with the prefix "Raccoon: " in the subject and a short description of the issue. Any error messages and further details should be reported in the body of the email. Forum Register to the MGL Forum: http://mgl.scripps.edu/forum/ Search for threads related to the issue encountered, and if open a new thread if necessary. |
回复此楼» 猜你喜欢
2026年国自然面上资助率
已经有20人回复
-
一个有机合成实验室都需要哪些设备？
已经有5人回复
-
面上再次挂了，太难了，躺也躺不了，倦也卷不过，小学校之殇！
已经有22人回复
-
微信指数没变化，科研之友没阅读
已经有18人回复
-
基础研究怎么拉横向，学校到款任务越来越多，难以完成 拉横向，都有哪些途径啊
已经有8人回复
-
HXDI做水性聚氨酯乳液，是不是特别容易出渣
已经有3人回复
-
系统今天又提示维护了，估计离放榜不远了
已经有15人回复
-
你们的时间戳变了吗
已经有4人回复
-
产物和副产物价值比较
已经有5人回复
-
时间戳他又来了
已经有17人回复
xufund
至尊木虫 (知名作家)
- 应助: 4 (幼儿园)
- 金币: 18237.5
- 散金: 20
- 红花: 5
- 帖子: 6734
- 在线: 811.7小时
- 虫号: 311488
- 注册: 2006-12-30
- 专业: 合成药物化学
2楼2010-04-14 17:03:28